N-(4-{[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide

• ChemBase编号: 685529
• 分子式: C25H30N6O2
• 平均质量: 446.5447
• 单一同位素质量: 446.24302423
• SMILES: c1(n(ncc1)C1CCN(CC1)Cc1ccc(NC(=O)C)cc1)NC(=O)Nc1c(C)cccc1
• Canonical SMILES: O=C(Nc1ccnn1C1CCN(CC1)Cc1ccc(cc1)NC(=O)C)Nc1ccccc1C
• InChI: InChI=1S/C25H30N6O2/c1-18-5-3-4-6-23(18)28-25(33)29-24-11-14-26-31(24)22-12-15-30(16-13-22)17-20-7-9-21(10-8-20)27-19(2)32/h3-11,14,22H,12-13,15-17H2,1-2H3,(H,27,32)(H2,28,29,33)
• InChIKey: KBXLEFJLFKKBCN-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: N-(4-{[4-(5-{[(2-methylphenyl)carbamoyl]amino}-1H-pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• IUPAC传统名: N-(4-{[4-(5-{[(2-methylphenyl)carbamoyl]amino}pyrazol-1-yl)piperidin-1-yl]methyl}phenyl)acetamide
• 别名: N-[4-({4-[5-({[(2-methylphenyl)amino]carbonyl}amino)-1H-pyrazol-1-yl]-1-piperidinyl}methyl)phenyl]acetamide

理论计算性质

JChem

• Acid pKa: 11.7067175
• 质子受体: 4
• 质子供体: 3
• LogD (pH = 5.5): 0.29242155
• LogD (pH = 7.4): 2.0493596
• Log P: 3.1382172
• 摩尔折射率: 144.1774 cm^3
• 极化性: 48.895893 Å^3
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 5
• 质子供体: 3
• Log P: 2.41
• LOG S: -6.36
• 极化表面积: 91.29 Å^2
• 可自由旋转的化学键: 6